[Wien] Handling of some files

[Ulrich Keßler]

Ulrich Keßler wrote:

> Dear WIEN2k users,
>
>> The vector_* and *energy_* files are used in lapw2 !, so don't remove 
>> them when you want to calculate electron densities or a DOS,..... 
>> later on.
>> You run   x lapw2 -qtl -p anyway on just one computer, but the -p switch
>> directs the program to use the corresponding energe/vector_* files.
>>  
>>
>>> In the case of the case.vector_* files there is no case.vector. Is 
>>> there an
>>> easy possibility to build one case.vector from the case.vector_* 
>>> files? After
>>> finishing parallel SCF cycles I could then calculate the DOS on a 
>>> single
>>> computer.
>>>   
>>
>>
>> No (see above).
>>
>>  
>>
> I just tried this by copying the case.vector_* and case.energy_* files 
> (and everything else needed by lapw2) to an appropriate directory on 
> another computer. When I give the command x lapw2 -qtl -p (commandline 
> or w2web) it tells me "running in sinlge mode" and I get an 
> end-of-file during read error on unit 30. In lapw2.def unit 30 points 
> to case.energy which is empty, of course.
>
> Have I misunderstood the above instructions on how to calculate a DOS 
> on a sinlge computer from case.vector_* files?
>
> Thank you for your help,
> Uli
>
>
> Dr. Ulrich Keßler
> Institut für Anorganische Chemie
> Universität Bonn
> Gerhard-Domagk-Str. 1
> D-53121 Bonn
> Germany
> Tel.: (+49) (0)228/73-5334
> Fax: (+49) (0)228/73-5660
>
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>
Problem solved. I forgot the file .processes (UG, p. 62). Sorry to have 
bothered you.

Uli